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IBS-ZINC00291738

 MMsINC code: MMs01734474
Type: Ionized
Formula: C8H13O3-
SMILES:   O1CCCC1C(CC(=O)[O-])C
InChI:   InChI=1/C8H14O3/c1-6(5-8(9)10)7-3-2-4-11-7/h6-7H,2-5H2,1H3,(H,9,10)/p-1/t6-,7-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=20.2396 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 157.189 g/mol  logS: -0.82731  SlogP: -0.0585  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.203557  Sterimol/B1: 2.24692  Sterimol/B2: 2.64384  Sterimol/B3: 4.09637
  Sterimol/B4: 4.49126  Sterimol/L: 11.1245 
 
 Surface and Volume Properties
  Accessible surface: 342.141  Positive charged surface: 229.374  Negative charged surface: 112.767  Volume: 156
  Hydrophobic surface: 229.063  Hydrophilic surface: 113.078
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 2  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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MMs01734473
IBS-ZINC00291738